Re: [Wien] (no subject)

There may be two problems. The first problem could be with wien2wannier. The WIEN2k 17.1 package seems to have a version 1 write_inwf_lapw file: username@computername:~/Desktop$ cd $WIENROOT username@computername:~/WIEN2k$ sed -n 29p write_inwf_lapw __version__ = "$version:

Re: [Wien] question

Do you have this: username@computername:~/wiendata/test$ run_lapw -orb -dm hup: Command not found. ERROR: option -orb does not exist ! ERROR: option -dm does not exist ! As was posted recently, a non-spin polarized calculation (run_lapw) does not have -orb [1]. For DFT+U, you have to use

Re: [Wien] question

That is VERY little information you give! I suspect you are an inexperienced user trying to work from the command line without having worked at least through the examples of the user guide. You don't tell which program you started but the message tells you that its the wrong program: it has

[Wien] (no subject)

Dear Elias Assman, I am working on BerryPI code. After completing scf when I want to run the berrypi command it gives the following error. I don't know what to do know? I will be very thankful to you if you guide me. Best Regards ccms@ccms:~/WIEN2k/ali/BiFeO3/96$ berrypi -s -k6:6:6 [ BerryPI ]

Re: [Wien] mixed phase of structure in Wien2k

Dear Prof. Peter, Any comment will be very helpful for me. Regards Bhamu On Thu, Jul 13, 2017 at 11:45 PM, Dr. K. C. Bhamu wrote: > Dear Prof Peter and Experts, > > Suppose a material exists in two phases with the ground state energy > difference of the order of ~10^-3eV

[Wien] question

Could you please suggest an answer to my questionWhen i do a calculation on the method GGA+U it gives me error option-orb does not exixtoption- dm does not existthanks___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at